6-bromo-8-ethyl-2-iodoquinazoline;tert-butyl N-[4-[(6-bromo-8-ethylquinazolin-2-yl)amino]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate;2-chlorobenzenethiol;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]-1-N-methylcyclohexane-1,4-diamine;4-ethylcyclohexan-1-amine;2-methoxy-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;dihydrate

C124H161BBr2Cl3IN18O15S3 — CID 157068897

About 6-bromo-8-ethyl-2-iodoquinazoline;tert-butyl N-[4-[(6-bromo-8-ethylquinazolin-2-yl)amino]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate;2-chlorobenzenethiol;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]-1-N-methylcyclohexane-1,4-diamine;4-ethylcyclohexan-1-amine;2-methoxy-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;dihydrate

6-bromo-8-ethyl-2-iodoquinazoline;tert-butyl N-[4-[(6-bromo-8-ethylquinazolin-2-yl)amino]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate;2-chlorobenzenethiol;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]-1-N-methylcyclohexane-1,4-diamine;4-ethylcyclohexan-1-amine;2-methoxy-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;dihydrate (PubChem CID 157068897) has the molecular formula C124H161BBr2Cl3IN18O15S3 and a molecular weight of 2643.85 g/mol. Its IUPAC name is 6-bromo-8-ethyl-2-iodoquinazoline;tert-butyl N-[4-[(6-bromo-8-ethylquinazolin-2-yl)amino]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate;2-chlorobenzenethiol;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]-1-N-methylcyclohexane-1,4-diamine;4-ethylcyclohexan-1-amine;2-methoxy-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;dihydrate.

Molecular Properties

• Compound Name: 6-bromo-8-ethyl-2-iodoquinazoline;tert-butyl N-[4-[(6-bromo-8-ethylquinazolin-2-yl)amino]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate;2-chlorobenzenethiol;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]-1-N-methylcyclohexane-1,4-diamine;4-ethylcyclohexan-1-amine;2-methoxy-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;dihydrate
• PubChem CID: 157068897
• Molecular Formula: C124H161BBr2Cl3IN18O15S3
• Molecular Weight: 2643.85 g/mol
• Exact Mass: 2638.81
• IUPAC Name: 6-bromo-8-ethyl-2-iodoquinazoline;tert-butyl N-[4-[(6-bromo-8-ethylquinazolin-2-yl)amino]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate;2-chlorobenzenethiol;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]-1-N-methylcyclohexane-1,4-diamine;4-ethylcyclohexan-1-amine;2-methoxy-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;dihydrate
• SMILES: CCC1CCC(N)CC1.CCc1cc(-c2ccc(CS(=O)(=O)c3ccccc3Cl)nc2OC)cc2cnc(NC3CCC(N(C)C(=O)OC(C)(C)C)CC3)nc12.CCc1cc(-c2ccc(CS(=O)(=O)c3ccccc3Cl)nc2OC)cc2cnc(NC3CCC(NC)CC3)nc12.CCc1cc(Br)cc2cnc(I)nc12.CCc1cc(Br)cc2cnc(NC3CCC(N(C)C(=O)OC(C)(C)C)CC3)nc12.COc1nc(C)ccc1B1OC(C)(C)C(C)(C)O1.O.O.Sc1ccccc1Cl
• InChI: InChI=1S/C35H42ClN5O5S.C30H34ClN5O3S.C22H31BrN4O2.C13H20BNO3.C10H8BrIN2.C8H17N.C6H5ClS.2H2O/c1-7-22-18-23(28-17-14-26(38-32(28)45-6)21-47(43,44)30-11-9-8-10-29(30)36)19-24-20-37-33(40-31(22)24)39-25-12-15-27(16-13-25)41(5)34(42)46-35(2,3)4;1-4-19-15-20(16-21-17-33-30(36-28(19)21)35-23-11-9-22(32-2)10-12-23)25-14-13-24(34-29(25)39-3)18-40(37,38)27-8-6-5-7-26(27)31;1-6-14-11-16(23)12-15-13-24-20(26-19(14)15)25-17-7-9-18(10-8-17)27(5)21(28)29-22(2,3)4;1-9-7-8-10(11(15-9)16-6)14-17-12(2,3)13(4,5)18-14;1-2-6-3-8(11)4-7-5-13-10(12)14-9(6)7;1-2-7-3-5-8(9)6-4-7;7-5-3-1-2-4-6(5)8;;/h8-11,14,17-20,25,27H,7,12-13,15-16,21H2,1-6H3,(H,37,39,40);5-8,13-17,22-23,32H,4,9-12,18H2,1-3H3,(H,33,35,36);11-13,17-18H,6-10H2,1-5H3,(H,24,25,26);7-8H,1-6H3;3-5H,2H2,1H3;7-8H,2-6,9H2,1H3;1-4,8H;2*1H2
• InChIKey: RGTFSROFCWOUHZ-UHFFFAOYSA-N
• XLogP: 27.01
• TPSA: 452.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 26
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2643.85
LogP ≤ 5	27.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-ethyl-2-iodoquinazoline;tert-butyl N-[4-[(6-bromo-8-ethylquinazolin-2-yl)amino]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate;2-chlorobenzenethiol;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]-1-N-methylcyclohexane-1,4-diamine;4-ethylcyclohexan-1-amine;2-methoxy-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;dihydrate?

The IUPAC name of 6-bromo-8-ethyl-2-iodoquinazoline;tert-butyl N-[4-[(6-bromo-8-ethylquinazolin-2-yl)amino]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate;2-chlorobenzenethiol;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]-1-N-methylcyclohexane-1,4-diamine;4-ethylcyclohexan-1-amine;2-methoxy-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;dihydrate (CID 157068897) is 6-bromo-8-ethyl-2-iodoquinazoline;tert-butyl N-[4-[(6-bromo-8-ethylquinazolin-2-yl)amino]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate;2-chlorobenzenethiol;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]-1-N-methylcyclohexane-1,4-diamine;4-ethylcyclohexan-1-amine;2-methoxy-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;dihydrate.

What is the SMILES notation for 6-bromo-8-ethyl-2-iodoquinazoline;tert-butyl N-[4-[(6-bromo-8-ethylquinazolin-2-yl)amino]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate;2-chlorobenzenethiol;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]-1-N-methylcyclohexane-1,4-diamine;4-ethylcyclohexan-1-amine;2-methoxy-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;dihydrate?

The canonical SMILES for 6-bromo-8-ethyl-2-iodoquinazoline;tert-butyl N-[4-[(6-bromo-8-ethylquinazolin-2-yl)amino]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate;2-chlorobenzenethiol;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]-1-N-methylcyclohexane-1,4-diamine;4-ethylcyclohexan-1-amine;2-methoxy-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;dihydrate is CCC1CCC(N)CC1.CCc1cc(-c2ccc(CS(=O)(=O)c3ccccc3Cl)nc2OC)cc2cnc(NC3CCC(N(C)C(=O)OC(C)(C)C)CC3)nc12.CCc1cc(-c2ccc(CS(=O)(=O)c3ccccc3Cl)nc2OC)cc2cnc(NC3CCC(NC)CC3)nc12.CCc1cc(Br)cc2cnc(I)nc12.CCc1cc(Br)cc2cnc(NC3CCC(N(C)C(=O)OC(C)(C)C)CC3)nc12.COc1nc(C)ccc1B1OC(C)(C)C(C)(C)O1.O.O.Sc1ccccc1Cl.

What is the InChIKey of 6-bromo-8-ethyl-2-iodoquinazoline;tert-butyl N-[4-[(6-bromo-8-ethylquinazolin-2-yl)amino]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate;2-chlorobenzenethiol;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]-1-N-methylcyclohexane-1,4-diamine;4-ethylcyclohexan-1-amine;2-methoxy-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;dihydrate?

The InChIKey is RGTFSROFCWOUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42ClN5O5S.C30H34ClN5O3S.C22H31BrN4O2.C13H20BNO3.C10H8BrIN2.C8H17N.C6H5ClS.2H2O/c1-7-22-18-23(28-17-14-26(38-32(28)45-6)21-47(43,44)30-11-9-8-10-29(30)36)19-24-20-37-33(40-31(22)24)39-25-12-15-27(16-13-25)41(5)34(42)46-35(2,3)4;1-4-19-15-20(16-21-17-33-30(36-28(19)21)35-23-11-9-22(32-2)10-12-23)25-14-13-24(34-29(25)39-3)18-40(37,38)27-8-6-5-7-26(27)31;1-6-14-11-16(23)12-15-13-24-20(26-19(14)15)25-17-7-9-18(10-8-17)27(5)21(28)29-22(2,3)4;1-9-7-8-10(11(15-9)16-6)14-17-12(2,3)13(4,5)18-14;1-2-6-3-8(11)4-7-5-13-10(12)14-9(6)7;1-2-7-3-5-8(9)6-4-7;7-5-3-1-2-4-6(5)8;;/h8-11,14,17-20,25,27H,7,12-13,15-16,21H2,1-6H3,(H,37,39,40);5-8,13-17,22-23,32H,4,9-12,18H2,1-3H3,(H,33,35,36);11-13,17-18H,6-10H2,1-5H3,(H,24,25,26);7-8H,1-6H3;3-5H,2H2,1H3;7-8H,2-6,9H2,1H3;1-4,8H;2*1H2.

What are the key properties of 6-bromo-8-ethyl-2-iodoquinazoline;tert-butyl N-[4-[(6-bromo-8-ethylquinazolin-2-yl)amino]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate;2-chlorobenzenethiol;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]-1-N-methylcyclohexane-1,4-diamine;4-ethylcyclohexan-1-amine;2-methoxy-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;dihydrate?

6-bromo-8-ethyl-2-iodoquinazoline;tert-butyl N-[4-[(6-bromo-8-ethylquinazolin-2-yl)amino]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate;2-chlorobenzenethiol;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]-1-N-methylcyclohexane-1,4-diamine;4-ethylcyclohexan-1-amine;2-methoxy-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;dihydrate has a molecular weight of 2643.85 g/mol, XLogP of 27.01, 26 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-8-ethyl-2-iodoquinazoline;tert-butyl N-[4-[(6-bromo-8-ethylquinazolin-2-yl)amino]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate;2-chlorobenzenethiol;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]-1-N-methylcyclohexane-1,4-diamine;4-ethylcyclohexan-1-amine;2-methoxy-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;dihydrate is sourced from PubChem (CID 157068897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).